2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid

C10H8ClF2NO5 — CID 171021323

IUPAC2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid
SMILESO=C(O)Cc1cc(OC(F)F)cc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C10H8ClF2NO5/c11-4-6-2-7(19-10(12)13)1-5(3-8(15)16)9(6)14(17)18/h1-2,10H,3-4H2,(H,15,16)
InChIKeyHNDLUDSRLRWWNJ-UHFFFAOYSA-N
MW295.63 g/mol
LogP2.56
Rot. Bonds6

About 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid

2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid (PubChem CID 171021323) has the molecular formula C10H8ClF2NO5 and a molecular weight of 295.63 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid
PubChem CID171021323
Molecular FormulaC10H8ClF2NO5
Molecular Weight295.63 g/mol
Exact Mass295.01
IUPAC Name2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid
SMILESO=C(O)Cc1cc(OC(F)F)cc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C10H8ClF2NO5/c11-4-6-2-7(19-10(12)13)1-5(3-8(15)16)9(6)14(17)18/h1-2,10H,3-4H2,(H,15,16)
InChIKeyHNDLUDSRLRWWNJ-UHFFFAOYSA-N
XLogP2.56
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.63
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171019309
ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
CID 171019459
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
CID 171032371
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171019477
2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid
CID 171026289
2-[2-chloro-5-(difluoromethoxy)-3-fluorophenyl]acetic acid
CID 171003435
2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
CID 171032012
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid
CID 171007607

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid?
The IUPAC name of 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid (CID 171021323) is 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid?
The canonical SMILES for 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid is O=C(O)Cc1cc(OC(F)F)cc(CCl)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid?
The InChIKey is HNDLUDSRLRWWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO5/c11-4-6-2-7(19-10(12)13)1-5(3-8(15)16)9(6)14(17)18/h1-2,10H,3-4H2,(H,15,16).
What are the key properties of 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid?
2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid has a molecular weight of 295.63 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid is sourced from PubChem (CID 171021323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).